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SIAL-ZINC04535732

 MMsINC code: MMs03919237
Type: Neutral
Formula: C29H46O6
SMILES:   O(C(=O)C)C1C2C3CCC(C(CCC(OC)=O)C)C3(CCC2C2(C(C1)CC(OC(=O)C)C
C2)C)C
InChI:   InChI=1/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.681 g/mol  logS: -7.91232  SlogP: 5.7079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11784  Sterimol/B1: 2.88094  Sterimol/B2: 4.48815  Sterimol/B3: 6.00666
  Sterimol/B4: 8.40516  Sterimol/L: 22.1885 
 
 Surface and Volume Properties
  Accessible surface: 761.032  Positive charged surface: 540.962  Negative charged surface: 220.07  Volume: 491.125
  Hydrophobic surface: 611.7  Hydrophilic surface: 149.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.